Failure in GetStructFromInchi() with v1.07.2 that was previously not there with v1.06

[greglandrum]

Converting this InChI into a molecule with v1.06:

InChI=1S/C18H16N4O3S/c1-12-2-8-15(9-3-12)26-11-17(24)21-13-4-6-14(7-5-13)22-18(25)16(23)10-20-19/h2-10,19,23H,11H2,1H3/p+1/b16-10+

produces the following warning, but does succeed.

WARNING:  Problems/mismatches: Mobile-H( Stereobonds/cumulenes: Extra undefined)

with 1.07.2 (from the rwth branch pulled this morning), I get a return value of 2 and the error message:

ERROR: Add/Remove protons error; *Conversion failed*

The InChI in question is from this pubchem compound:
https://pubchem.ncbi.nlm.nih.gov/compound/10785244

[djb-rwth]

Hi @greglandrum,
Thanks for creating this important issue which I have now reproduced.
Paul Thiessen (NIH/NLM/NCBI) has already reported similar InChI Extensible API (IXA) issues on many more PubChem structures, so I guess this might be the same bug all over again.
I would definitely like to get this fixed in the final version of v1.07.2.
Will keep you posted.

[JanCBrammer]

Replicated over here: https://github.com/IUPAC-InChI/InChI/blob/rwth/INCHI-1-TEST/tests/test_executable/test_github_67.py.

[djb-rwth]

Hi @greglandrum,
Sorry for the delayed response as I have been sick for more than a week now.
Please be so kind as to let me know if the fixes applied in the latest release candidate in rwth branch have resolved this issue.

[greglandrum]

@djb-rwth, yes, with the changes on the rwth branch all of the RDKit tests pass.

[greglandrum]

@djb-rwth thanks for the fix!

[djb-rwth]

@djb-rwth thanks for the fix!

Hi @greglandrum,
Thank you for creating all these essential issues and providing quick feedbacks on their fixes.